Pathways for SO2 dissociation on Cu(100): Density functional theory

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of Physics Condensed Matter

Volume

19

Issue

36

Publication Date

9-12-2007

Abstract

The dissociation of SO2 on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation pathways were considered: (P1) and (P2) , the difference being in the formation of the intermediate product SO. It is found that P1 is favored kinetically with a total effective dissociation barrier of 0.78eV compared to P2 which has 1.58eV. The transition state leading to the formation of O+SO is found to be a result of the weakened interaction between the O of SO and the surface while the transition state for breaking SO is seen to be that of the repulsive nature of co-adsorbed S and O. The co-adsorbed S has a lower diffusion barrier of 0.41eV compared to O which has a barrier ranging from 0.49 to 0.95eV. © IOP Publishing Ltd.

html

Digitial Object Identifier (DOI)

10.1088/0953-8984/19/36/365244

Disciplines

Physics

Keywords

Copper compounds; Dissociation; Decomposition (Chemistry)

Upload File

wf_yes

This document is currently not available here.

Share

COinS